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PUBCHEM-ZINC06245601

MMsINC code: MMs03635343

Type: Neutral
Formula: C22H22ClN3O3S2
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCCSc2ncccc2)ccc1
InChI:   InChI=1/C22H22ClN3O3S2/c1-17-8-10-20(11-9-17)31(28,29)26(19-6-4-5-18(23)15-19)16-21(27)24-13-14-30-22-7-2-3-12-25-22/h2-12,15H,13-14,16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.021 g/mol  logS: -6.37194  SlogP: 4.14722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523226  Sterimol/B1: 2.2618  Sterimol/B2: 3.96472  Sterimol/B3: 4.8652
  Sterimol/B4: 11.6737  Sterimol/L: 20.6037 
 
 Surface and Volume Properties
  Accessible surface: 763.175  Positive charged surface: 416.584  Negative charged surface: 346.591  Volume: 423.25
  Hydrophobic surface: 633.051  Hydrophilic surface: 130.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.